4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide

C7H9OPS — CID 89446229

IUPAC4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CP(=O)(SC)CC1
InChIInChI=1S/C7H9OPS/c1-3-7-4-5-9(8,6-7)10-2/h1,6H,4-5H2,2H3
InChIKeyYIJGEGCNUKYNCI-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.55
Rot. Bonds1

About 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide

4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide (PubChem CID 89446229) has the molecular formula C7H9OPS and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide
PubChem CID89446229
Molecular FormulaC7H9OPS
Molecular Weight172.19 g/mol
Exact Mass172.01
IUPAC Name4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide
SMILESC#CC1=CP(=O)(SC)CC1
InChIInChI=1S/C7H9OPS/c1-3-7-4-5-9(8,6-7)10-2/h1,6H,4-5H2,2H3
InChIKeyYIJGEGCNUKYNCI-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide (CID 89446229) is 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide is C#CC1=CP(=O)(SC)CC1.
What is the InChIKey of 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is YIJGEGCNUKYNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9OPS/c1-3-7-4-5-9(8,6-7)10-2/h1,6H,4-5H2,2H3.
What are the key properties of 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide?
4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 172.19 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylsulfanyl-2,3-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 89446229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).